2-(1,5-dimethyl-1H-pyrazol-3-yl)acetonitrile

• ChemBase ID: 246615
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1n(c(cc1CC#N)C)C
• Canonical SMILES: N#CCc1nn(c(c1)C)C
• InChI: InChI=1S/C7H9N3/c1-6-5-7(3-4-8)9-10(6)2/h5H,3H2,1-2H3
• InChIKey: VATJIQKCMWMOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,5-dimethyl-1H-pyrazol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(1,5-dimethylpyrazol-3-yl)acetonitrile
• Synonyms: 2-(1,5-dimethyl-1H-pyrazol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD10574951
• PubChem SID: 164302525
• PubChem CID: 53415552

CALCULATED PROPERTIES

• Acid pKa: 11.960565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6820896
• LogD (pH = 7.4): 0.68220115
• Log P: 0.6822147
• Molar Refractivity: 50.026 cm^3
• Polarizability: 14.187289 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.052

Product Information

• Purity: 95%